2-(4-methylphenyl)porphyrin

C27H18N4 — CID 69402981

IUPAC2-(4-methylphenyl)porphyrin
SMILESCc1ccc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)cc1
InChIInChI=1S/C27H18N4/c1-17-2-4-18(5-3-17)26-15-25-14-23-9-8-21(29-23)12-19-6-7-20(28-19)13-22-10-11-24(30-22)16-27(26)31-25/h2-16H,1H3/b19-12-,20-13-,21-12-,22-13-,23-14-,24-16-,25-14-,27-16-
InChIKeyXIPIPURPSRJQDG-TZPGGGEYSA-N
MW398.47 g/mol
LogP5.41
Rot. Bonds1

About 2-(4-methylphenyl)porphyrin

2-(4-methylphenyl)porphyrin (PubChem CID 69402981) has the molecular formula C27H18N4 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-(4-methylphenyl)porphyrin.

Molecular Properties

Compound Name2-(4-methylphenyl)porphyrin
PubChem CID69402981
Molecular FormulaC27H18N4
Molecular Weight398.47 g/mol
Exact Mass398.15
IUPAC Name2-(4-methylphenyl)porphyrin
SMILESCc1ccc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)cc1
InChIInChI=1S/C27H18N4/c1-17-2-4-18(5-3-17)26-15-25-14-23-9-8-21(29-23)12-19-6-7-20(28-19)13-22-10-11-24(30-22)16-27(26)31-25/h2-16H,1H3/b19-12-,20-13-,21-12-,22-13-,23-14-,24-16-,25-14-,27-16-
InChIKeyXIPIPURPSRJQDG-TZPGGGEYSA-N
XLogP5.41
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)porphyrin?
The IUPAC name of 2-(4-methylphenyl)porphyrin (CID 69402981) is 2-(4-methylphenyl)porphyrin.
What is the SMILES notation for 2-(4-methylphenyl)porphyrin?
The canonical SMILES for 2-(4-methylphenyl)porphyrin is Cc1ccc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)porphyrin?
The InChIKey is XIPIPURPSRJQDG-TZPGGGEYSA-N. The full InChI is InChI=1S/C27H18N4/c1-17-2-4-18(5-3-17)26-15-25-14-23-9-8-21(29-23)12-19-6-7-20(28-19)13-22-10-11-24(30-22)16-27(26)31-25/h2-16H,1H3/b19-12-,20-13-,21-12-,22-13-,23-14-,24-16-,25-14-,27-16-.
What are the key properties of 2-(4-methylphenyl)porphyrin?
2-(4-methylphenyl)porphyrin has a molecular weight of 398.47 g/mol, XLogP of 5.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)porphyrin is sourced from PubChem (CID 69402981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).